Der 66. Berg- und Hüttenmännische Tag, als wissenschaftliche Hauptveranstaltung der TU Bergakademie Freiberg, steht im diesjährigen 250. Jubiläumsjahr unter dem Motto „Innovative Ressourcentechnologien”. Mit insgesamt 13 Fachkolloquien wird ein breites fachliches Spektrum der Forschungsaktivitäten und Wissenschaftsgebiete unserer Technischen Universität präsentiert. Das Kolloquium 7 „Maschinen und Verfahren für den Bergbau und Spezialtiefbau”, das am Freitag, den 19. Juni 2015, stattfindet, spiegelt einen Ausrichtungstrend in Forschung und Lehre an der Bergakademie wider. Die Themenvielfalt dieses Kolloquiums ist sehr breit gefächert und behandelt Aspekte des Bergbaus über und unter Tage, des Spezialtief- und Tunnelbaus und Fragestellungen zur Verschleißproblematik. Im Vordergrund stehen logistische Herausforderungen auf Großbaustellen, es werden innovative Neu- und Weiterentwicklungen herausgestellt sowie die Energieeffizienz von Spezialtiefbaumaschinen näher betrachtet.

Tunnelling in urban areas is one of the most challenging engineering activities, as it has relatively high “risk” due to various uncertainties and the intensity of the possible consequences. Numerous studies have been conducted to address the tunnelling risk, by mainly focusing on the “identification” of the causes and how to control or mitigate the risks. However, limited work has been done on how to quantify the risk by considering the multi-level uncertainties encountered in different phases of the project. The primary objective of this work is to develop a multi-scale risk management (RM) framework to address and quantify the risk of ground surface settlement, induced by tunnelling, in soft clay in urbanized areas. The specific focus is placed on quantifying the risk of tunnel-induced settlement for existing buildings, by taking into account multiple uncertainty levels (e.g. uncertainties of parameters, uncertainties of models, etc.). The framework addresses the tunnel-induced settlement risk, both during the construction of the tunnel as well as after its completion, for buildings with shallow and deep foundations. It offers different classes of assessment to quantify the risk, according to the structure’s current condition and the corresponding limit-state function, that is designated to each class. The RM framework is aligned with ISO 31000 risk management act, consisting of “risk identification”, “risk analysis” and “risk evaluation”. Risk identification includes studies on tunnelling technical reports, field observations, etc., in order to identify the causes of short-term and long-term tunnelling-induced settlement. The risk analysis involves a series of fault tree, event tree and consequence tree analyses to estimate the likelihood of the ground subsidence and subsequent events. For risk evaluation, different probabilistic methods (e.g. first-order reliability method, second-order reliability method and Monte Carlo sampling) are utilized to estimate the risk of surface buildings with shallow and deep foundations. The framework has been implemented in an example problem, to demonstrate the procedure and to address the main influential parameters in each class of assessment using the alpha importance measure. Rt risk tool has been utilized to perform reliability calculations and FORM has been used as the primary method due to its valuable balance between computational cost and accuracy. The outcomes of this RM framework are risk registers and colour-coded risk maps including the exceedance probability of a predefined settlement threshold for each building in the affected area. This framework receives technical data and provides risk-based information for higher-level managers and decision-makers to prioritize their actions and allocate their resources in the most effective way. / Thesis / Master of Applied Science (MASc) / The aim of this study is to provide a multi-level risk management (RM) framework to address and quantify the risk of surface building settlement induced by tunnelling in soft clay in urbanized areas. The focused is placed on quantifying the risk of tunnel-induced settlement of existing buildings, by taking into account multiple uncertainty levels. The framework addresses the tunnel-induced settlement risk, both during the construction of the tunnel as well as after its completion, for buildings with shallow and deep foundations. It offers different classes of assessment to quantify the risk, according to the structure’s current condition and with respect to specific limit-state functions designated for each class. The proposed framework was implemented in an example to demonstrate the procedure and outcomes.

We investigate the simulations of the the Schrödinger equation using the onedimensional quantum lattice Boltzmann (QLB) scheme and the irregular behaviour of solution. We isolate error due to approximation of the Schrödinger solution with the non-relativistic limit of the Dirac equation and numerical error in solving the Dirac equation. Detailed analysis of the original scheme showed it to be first order accurate. By discretizing the Dirac equation consistently on both sides we derive a second order accurate QLB scheme with the same evolution algorithm as the original and requiring only a one-time unitary transformation of the initial conditions and final output. We show that initializing the scheme in a way that is consistent with the non-relativistic limit supresses the oscillations around the Schrödinger solution. However, we find the QLB scheme better suited to simulation of relativistic quantum systems governed by the Dirac equation and apply it to the Klein paradox. We reproduce the quantum tunnelling results of previous research and show second order convergence to the theoretical wave packet transmission probability. After identifying and correcting the error in the multidimensional extension of the original QLB scheme that produced asymmetric solutions, we expand our second order QLB scheme to multiple dimensions. Next we use the QLB scheme to simulate Klein tunnelling of massless charge carriers in graphene, compare with theoretical solutions and study the dependence of charge transmission on the incidence angle, wave packet and potential barrier shape. To do this we derive a representation of the Dirac-like equation governing charge carriers in graphene for the one-dimensional QLB scheme, and derive a two-dimensional second order graphene QLB scheme for more accurate simulation of wave packets. We demonstrate charge confinement in a graphene device using a configuration of multiple smooth potential barriers, thereby achieving a high ratio of on/off current with potential application in graphene field effect transistors for logic devices. To allow simulation in magnetic or pseudo-magnetic fields created by deformation of graphene, we expand the scheme to include vector potentials. In addition, we derive QLB schemes for bilayer graphene and the non-linear Dirac equation governing Bose-Einstein condensates in hexagonal optical lattices.

Ce travail de thèse décrit (i) la synthèse de complexes hétérométalliques d’ions 3d et 4f à partir de précuseurs de Mn, Fe et Co, de sels de lanthanides et de ligands organiques et (ii) l'étude de leurs structures et propriétés. 41 complexes polynucléaires ont été synthétisés dans le cadre de ce travail. Les structures moléculaires de tous les composés ont été déterminées par diffraction des rayons X. Les propriétés magnétiques de 22 complexes ont été étudiées, dont quatre montrent une relaxation lente de leur aimantation considérée comme la signature d’un comportement de molécule-aimant. L'activité catalytique du complexe {Mn4Dy6Li2} calciné a aussi été étudiée et s'est avérée efficace pour l'oxydation du monoxyde de carbone. L'étude systématique de complexes isostructuraux de lanthanides a montré que l'incorporation d’ions 4f peut introduire de l’anisotropie magnétique et que l’ion DyIII est généralement le meilleur candidat pour le ciblage de molécules-aimants hétérométalliques 3d- 4f. / This dissertation describes the syntheses of 3d-4f-metal complexes starting from preformed compounds of Mn, Fe and Co, lanthanide salts and organic ligands and also the investigation of their structures and properties. 41 new polynuclear heterometallic metal complexes were synthesised in the course of this work with different interesting properties. The structures of all obtained compounds have been confirmed using X-ray diffraction. The magnetic properties of 22 complexes were studied, of which four show frequency dependent out-of-phase signals as expected for SMMs. The catalytic activity of calcinated {Mn4Dy6Li2} was investigated and proved effective for the oxidation of CO. It was established, that the use of precursors leads to new families of compounds. Moreover the study of isostructural compounds across the lanthanide series showed 1) that the incorporation of 4f ions introduces magnetic anisotropy and 2) DyIII is usually the best candidate for targeting 3d-4f-SMMs.

Research in future generation computing is focused on reducing energy dissipation while maintaining the switching speed in a binary operation to continue the current trend of increasing transistor-density according to Moore’s law. Unlike charge-based CMOS technology, spin-based nanomagnetic technology, based on switching bistable magnetization of single domain shape-anisotropic nanomagnets, has the potential to achieve ultralow energy dissipation due to the fact that no charge motion is directly involved in switching. However, switching of magnetization has not been any less dissipative than switching transistors because most magnet switching schemes involve generating a current to produce a magnetic field, or spin transfer torque or domain wall motion to switch magnetization. Current-induced switching invariably dissipates an exorbitant amount of energy in the switching circuit that nullifies any energy advantage that a magnet may have over a transistor. Magnetoelastic switching (switching the magnetization of a magnetostrictive magnet with voltage generated stress) is an unusual switching paradigm where the dissipation turns out to be merely few hundred kT per switching event – several orders of magnitude less than that encountered in current-based switching. A fundamental obstacle, though, is to deterministically switch the magnetization of a nanomagnet between two stable states that are mutually anti-parallel with stress alone. In this work, I have investigated ways to mitigate this problem. One popular approach to flip the magnetizations of a nanomagnet is to pass a spin polarized current through it that transfers spin angular moment from the current to the electrons in the magnet, thereby switching their spins and ultimately the magnet’s magnetization. This approach – known as spin transfer torque (STT) – is very dissipative because of the enormous current densities needed to switch magnets, We, therefore, devised a mixed mode technique to switch magnetization with a combination of STT and stress to gain both energy efficiency from stress and deterministic 180o switching from STT. This approach reduces the total energy dissipation by roughly one order of magnitude. We then extended this idea to find a way to deterministically flip magnetization with stress alone. Sequentially applying stresses along two skewed axes, a complete 180o switching can be achieved. These results have been verified with stochastic Landau-Lifshitz-Gilbert simulation in the presence of thermal noise. The 180o switching makes it possible to develop a genre of magneto-elastic memory where bits are written entirely with voltage generated stress with no current flow. They are extremely energy-efficient. In addition to memory devices, a universal NAND logic device has been proposed which satisfies all the essential characteristics of a Boolean logic gate. It is non-volatile unlike transistor based logic gates in the sense that that gate can process binary inputs and store the output (result) in the magnetization states of magnets, thereby doubling as both logic and memory. Such dual role elements can spawn non-traditional non-von-Neumann architectures without the processor and memory partition that reduces energy efficiency and introduces additional errors. A bit comparator is also designed, which happens to be all straintronic, yet reconfigurable. Moreover, a straintronic spin neuron is designed for neural computing architecture that dissipates orders of magnitude less energy than its CMOS based counterparts. Finally, an experiment has been performed to demonstrate a complete 180o switching of magnetization in a shape anisotropic magnetostrictive Co nanomagnet using voltage generated stress. The device is synthesized with nano-fabrication techniques namely electron beam lithography, electron beam evaporation, and lift off. The experimental results vindicate our proposal of applying sequential stress along two skewed axes to reverse magnetization with stress and therefore, provide a firm footing to magneto-elastic memory technology.

This thesis reports on the chemical vapour deposition (CVD) growth of carbon nanostructures (mainly carbon nanotubes (CNTs)) on perovskite oxide surfaces with the aid of various catalysts. Two types of perovskite oxide, single crystal SrTiO3 (001) and polycrystalline BaSrTiO₃, have been used as catalyst supports (in metal-catalyst-involved CVD routes) or as catalysts (via metal-catalyst-free CVD routes) for the growth of carbon nanostructures. In metal-catalyst-involved cases, SrTiO₃ (001) single crystal has been proven, for the first time, to serve as a substrate for the growth of CNTs. Fe and Ni catalysts can be tailored in a controllable manner on SrTiO3 (001) surfaces prior to the CNT synthesis, forming truncated pyramid shaped nanocrystals with uniform size distributions. The growth of vertically aligned CNT carpets was realised with the aid of Fe on SrTiO₃ (001) surfaces, and it was further found that the CNTs grow via a base growth model. Furthermore, it is possible to grow helical carbon nanostructures on BaSrTiO3 substrates by introducing a Sn catalyst into the system. The synthesised helical carbon nanostructures follow a tip growth mode, where the structural and chemical aspects of catalyst particles gave rise to a wide range of carbon morphologies. CNTs were also grown on single crystal SrTiO₃ (001) and polycrystalline BaSrTiO3 substrates via metal-catalyst-free routes. The surface-roughness-tailored growth of CNTs was surprisingly achieved on a series of engineered SrTiO₃ (001) surfaces, where a correlation between the surface roughness/morphology of the substrates and the relevant catalytic activity was revealed. The growth of CNTs arises because the catalyst fabrication methods lead to the formation of SrTiO₃ asperities with nanoscale curvatures, over which the CNTs are generated throughout a lift-off process. Facet-selective growth of CNTs was observed on polycrystalline BaSrTiO₃ surfaces, where BaSrTiO₃ (110) facets lead to the growth of CNTs on them, whereas the (001) facets result in no growth at all. This observation was further analysed in the content of the adsorption and diffusion of carbon species on distinct BaSrTiO₃ facets, before reaching the conclusion that the formation of CNTs occurs through a metal-free, stack-up process driven by the assembly of the carbon fragments.

Les travaux présentés dans ce manuscrit portent sur la croissance de réseaux 2D covalents nanoporeux sur des substrats métalliques monocristallins en conditions ultravide. La réalisation de tels réseaux bidimensionnels nanostructurés met en jeu l’assemblage de briques élémentaires par des réactions de polymérisation sur surface qui sont ensuite caractérisées par microscopie à effet tunnel. La réaction étudiée est la condensation par déshydratation des groupes acides boroniques de l’acide 1,4-benzènediboronique conduisant à la formation d’un réseau aux pores hexagonaux de 15Å. L’étude se focalise spécifiquement sur l’influence de la fonctionnalisation du monomère (l’ajout de substituants ou d’hétéroatomes sur le cycle aromatique) sur les propriétés de la molécule et son impact sur la croissance du réseau. Une seconde famille de molécule fonctionnalisée a été étudié à partir de l’acide 1-bromo-4-benzèneboronique, qui par la substitution d’un acide boronique par un brome permet de modifier le mécanisme de polymérisation et ainsi de ralentir la cinétique de réaction. Les travaux réalisés portent sur la synthèse des deux familles de molécules, sur la caractérisation de l’évolution de leurs propriétés (polymérisation, dégradation) et sur leur capacité à former des réseaux covalents 2D ordonnés. Il a ainsi été possible de déterminer de manière qualitative les paramètres critiques qui gouvernent l’assemblage des molécules pour optimiser la croissance de réseaux fonctionnalisés. / The work presented in this thesis relates to the growth of 2D covalent organic frameworks on single crystal metal substrates in UHV conditions. The realization of such nanostructured two-dimensional networks involves the assembly of building blocks by polymerization reactions on surface that are characterised by scanning tunnelling microscopy. The chosen reaction is the condensation by dehydration of boronic acid groups from the 1,4-benzenediboronique acid leading to the formation of a nanoporous network with 15 Å hexagonal pores. The study focuses specifically on the effect of the monomer functionalization (addition of substituents or hetero atoms on the aromatic ring) regarding the molecule properties and its impact on the network growth. A second functionalized molecule family has also been studied from the 1-bromo-4-benzene boronic acid in which a boronic acid is substituted by a bromine group. This allows kinetic control of the polymerization. The work done relates to the synthesis of the two kind of functionalized molecules, the characterization of the evolution of their properties (polymerization, degradation) and their ability to form ordered 2D covalent networks. It was thus possible to determine qualitatively the critical parameters that govern the assembly of molecules to optimize the growth of functionalized networks.

Tunnelling in urban areas causes short-term and long-term ground movements under existing buildings. Finite element analysis provides a useful option for assessing the likely extent of damage induced in these buildings. Although finite element analysis is suggested to be used in the later phases of the building damage assessment procedures employed in practice, only the effect of short-term ground movements is typically considered and there are no detailed guidelines on the specification and complexity of the modelling. This thesis addresses the tunnel-soil-building interaction problem and the effect of long-term consolidation, as well as demonstrating the application of 3D finite element analysis with appropriate simplifications for practical assessment purposes. Finite element models are developed to quantify the effect of shallow tunnelling on an example masonry building founded on strip footings, considering both single- and twin-tunnel scenarios in a typical London soil profile. Total stress and effective stress analyses are adopted with specific modelling procedures to focus on the short-term and long-term response respectively. The analyses use a non-linear model for the masonry, and allow slippage and gapping at the soil-footing interface. Two advanced constitutive models for the soil (the extended Mohr-Coulomb model and the modified two-surface kinematic hardening model) are implemented with customized stress update schemes. The finite element results present the interaction between the soil and the building by comparing with the greenfield ground response. The horizontal coupling between the foundation and the ground is shown to be relatively weak. The dominant deformation mode of the building varies with the tunnel configuration (i.e. single or twin tunnels) and the tunnel eccentricity. Strain localization is found around the explicitly modelled window and door openings. The long-term consolidation is sensitive to the permeability of the tunnel lining. The building response to long-term ground movements is further affected by the tunnel-tunnel interaction in the case of twin-tunnel configuration. Performing 3D analysis of a single facade and foundation provides useful damage predictions, without the need to model a complete building. The proposed result processing methods such as characteristic strain and damage bar chart are practical tools for assessment. The study highlights some limitations of the elastic beam assessment method, which is often adopted in the early phase of the damage assessment process.

L’objectif de cette thèse a été axé sur le développement des systèmes capable de répondre à des stimuli externes, basés sur des unités photochromiques. Le but d’une telle quête est d’augmenter la complexité des dispositifs et des machines moléculaires synthétiques. Avec l’objectif de développer des dispositifs et des machines artificiels plus complexes, nous avons réalisé de systèmes comprenant de multiples interrupteurs moléculaires. En vue de la réalisation de cette thèse, des nouveaux systèmes multi-photochromiques, où hybrides photochrome/nanomatériaux contenant des fragments azobenzène, diaryléthène ou spiropyrane ont été réalisés et étudiés. D’abord, on s’est focalisés sur des systèmes multi-azobenzènes capables de subir de grands réarrangements géométriques lors de la photoisomérisation, ils pourraient être utilisés à l'avenir comme éléments constitutifs des matériaux host-guest ou metal-organic frameworks contrôlables par des stimuli lumineux. Dans un second exemple, des commutateurs photochromiques de type dithiényléthène ont été utilisés pour déclencher l'émission d'une porphyrine. Cette dyade à montré une modulation réversible de son émission, affichant un contraste particulièrement élevé. Comme dernier exemple, un dérivé de spiropyrane a été combiné avec des nanoparticules d’or anisotropes. En induisant l'isomérisation de l’interrupteur moléculaire dans les dispersions colloïdales des nanorods d’or en liquide, nous avons visualisé une grande variation du spectre d'extinction des colloïdes, dépendante de la longueur d’onde du mode LSPR et du recouvrement spectrale avec le photoswitch. / The aim of this thesis has been to develop systems capable of responding to external stimuli, based on photochromic units. The goal of such a quest is to increase the complexity of devices and synthetic molecular machines. With the goal of developing more complex artificial devices and machines, we have realised systems containing multiple molecular switches. For the realisation of this thesis, new multi-photochromic systems, or photochromes/nanomaterials hybrids containing azobenzene, diarylethene or spiropyran moieties have been realised and studied. Firstly, we focused on multi-azobenzene systems capable of undergoing large geometric rearrangements during photoisomerisation, as they may be used in the future as constituent elements of host-guest or metal-organic frameworks controllable by luminous stimuli. In a second example, dithienylethene-type photochromic switches have been used to trigger the emission of a porphyrin. This dyad exhibited a reversible modulation of its emission, displaying a particularly highly contrasted response. As a final example, a spiropyran derivative has been combined with anisotropic gold nanoparticles. By inducing the isomerisation of the molecular switch in the AuNR colloidal liquid dispersions, we visualised a large variation of the colloid extinction spectrum, dependent on the LSPR mode wavelength and the spectral overlap with the photoswitch.

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